1-[2-(4-tert-butyl-2-methylphenyl)pyrazol-3-yl]-3-[4-(piperidin-4-ylmethyl)phenyl]urea

C27H35N5O — CID 68825389

IUPAC1-[2-(4-tert-butyl-2-methylphenyl)pyrazol-3-yl]-3-[4-(piperidin-4-ylmethyl)phenyl]urea
SMILESCc1cc(C(C)(C)C)ccc1-n1nccc1NC(=O)Nc1ccc(CC2CCNCC2)cc1
InChIInChI=1S/C27H35N5O/c1-19-17-22(27(2,3)4)7-10-24(19)32-25(13-16-29-32)31-26(33)30-23-8-5-20(6-9-23)18-21-11-14-28-15-12-21/h5-10,13,16-17,21,28H,11-12,14-15,18H2,1-4H3,(H2,30,31,33)
InChIKeyJNUYKCNKEHUKOD-UHFFFAOYSA-N
MW445.61 g/mol
LogP5.66
Rot. Bonds5

About 1-[2-(4-tert-butyl-2-methylphenyl)pyrazol-3-yl]-3-[4-(piperidin-4-ylmethyl)phenyl]urea

1-[2-(4-tert-butyl-2-methylphenyl)pyrazol-3-yl]-3-[4-(piperidin-4-ylmethyl)phenyl]urea (PubChem CID 68825389) has the molecular formula C27H35N5O and a molecular weight of 445.61 g/mol. Its IUPAC name is 1-[2-(4-tert-butyl-2-methylphenyl)pyrazol-3-yl]-3-[4-(piperidin-4-ylmethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-(4-tert-butyl-2-methylphenyl)pyrazol-3-yl]-3-[4-(piperidin-4-ylmethyl)phenyl]urea
PubChem CID68825389
Molecular FormulaC27H35N5O
Molecular Weight445.61 g/mol
Exact Mass445.28
IUPAC Name1-[2-(4-tert-butyl-2-methylphenyl)pyrazol-3-yl]-3-[4-(piperidin-4-ylmethyl)phenyl]urea
SMILESCc1cc(C(C)(C)C)ccc1-n1nccc1NC(=O)Nc1ccc(CC2CCNCC2)cc1
InChIInChI=1S/C27H35N5O/c1-19-17-22(27(2,3)4)7-10-24(19)32-25(13-16-29-32)31-26(33)30-23-8-5-20(6-9-23)18-21-11-14-28-15-12-21/h5-10,13,16-17,21,28H,11-12,14-15,18H2,1-4H3,(H2,30,31,33)
InChIKeyJNUYKCNKEHUKOD-UHFFFAOYSA-N
XLogP5.66
TPSA70.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.61
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(4-tert-butyl-2-methylphenyl)pyrazol-3-yl]-3-[4-(2-pyridin-4-ylethoxy)naphthalen-1-yl]urea
CID 154450922
N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-5-(piperidin-4-ylmethyl)pyridine-2-carboxamide;hydrochloride
CID 54761333
1-[4-[(1-acetylpiperidin-4-yl)methyl]phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea
CID 11283189
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-oxo-2-[5-(piperidin-4-ylmethyl)-2-pyridinyl]ethyl]phenyl]urea
CID 146722716
2,2,2-trifluoro-N-[4-(piperidin-4-ylmethyl)phenyl]acetamide;2,2,2-trifluoro-N-[4-(pyridin-4-ylmethyl)phenyl]acetamide
CID 90012791
1-[2-[4-(2-piperazin-1-ylethyl)phenyl]pyrazol-3-yl]-3-(4-pyridin-4-yloxyphenyl)urea
CID 59557946
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[1-(2-methyl-2-phenylpropanoyl)piperidin-4-yl]methyl]phenyl]urea
CID 68823361
N-[4-(piperidin-4-ylmethyl)phenyl]oxolane-2-carboxamide
CID 82260254
N-[4-(piperidin-4-ylmethyl)phenyl]-3-pyridazin-3-ylazetidine-1-carboxamide
CID 90011159
N-[4-[2-[(5-tert-butyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]phenyl]-5-(piperidin-4-ylmethyl)pyridine-2-carboxamide
CID 54761700
1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[4-(piperazin-1-ylmethyl)phenyl]urea
CID 59420865
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[1-[4-(4-fluorophenyl)-4-oxobutanoyl]piperidin-4-yl]methyl]phenyl]urea
CID 68822364

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-tert-butyl-2-methylphenyl)pyrazol-3-yl]-3-[4-(piperidin-4-ylmethyl)phenyl]urea?
The IUPAC name of 1-[2-(4-tert-butyl-2-methylphenyl)pyrazol-3-yl]-3-[4-(piperidin-4-ylmethyl)phenyl]urea (CID 68825389) is 1-[2-(4-tert-butyl-2-methylphenyl)pyrazol-3-yl]-3-[4-(piperidin-4-ylmethyl)phenyl]urea.
What is the SMILES notation for 1-[2-(4-tert-butyl-2-methylphenyl)pyrazol-3-yl]-3-[4-(piperidin-4-ylmethyl)phenyl]urea?
The canonical SMILES for 1-[2-(4-tert-butyl-2-methylphenyl)pyrazol-3-yl]-3-[4-(piperidin-4-ylmethyl)phenyl]urea is Cc1cc(C(C)(C)C)ccc1-n1nccc1NC(=O)Nc1ccc(CC2CCNCC2)cc1.
What is the InChIKey of 1-[2-(4-tert-butyl-2-methylphenyl)pyrazol-3-yl]-3-[4-(piperidin-4-ylmethyl)phenyl]urea?
The InChIKey is JNUYKCNKEHUKOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O/c1-19-17-22(27(2,3)4)7-10-24(19)32-25(13-16-29-32)31-26(33)30-23-8-5-20(6-9-23)18-21-11-14-28-15-12-21/h5-10,13,16-17,21,28H,11-12,14-15,18H2,1-4H3,(H2,30,31,33).
What are the key properties of 1-[2-(4-tert-butyl-2-methylphenyl)pyrazol-3-yl]-3-[4-(piperidin-4-ylmethyl)phenyl]urea?
1-[2-(4-tert-butyl-2-methylphenyl)pyrazol-3-yl]-3-[4-(piperidin-4-ylmethyl)phenyl]urea has a molecular weight of 445.61 g/mol, XLogP of 5.66, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-tert-butyl-2-methylphenyl)pyrazol-3-yl]-3-[4-(piperidin-4-ylmethyl)phenyl]urea is sourced from PubChem (CID 68825389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).